PC-Compounds ::= { { id { id cid 60186015 }, atoms { aid { 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17, 18, 19, 20, 21, 22, 23, 24, 25, 26, 27, 28, 29, 30, 31, 32, 33, 34, 35, 36, 37, 38, 39, 40, 41, 42, 43, 44, 45, 46, 47, 48, 49, 50, 51, 52, 53, 54, 55, 56, 57, 58, 59, 60, 61, 62, 63, 64, 65 }, element { o, o, o, n, n, n, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 1, 2, 3, 4, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 11, 11, 12, 12, 12, 13, 14, 14, 14, 15, 15, 17, 17, 17, 18, 18, 18, 19, 19, 19, 20, 20, 21, 21, 22, 23, 23, 23, 24, 24, 25, 26, 26, 26, 27, 27, 27, 28, 28, 28, 29, 29, 29, 30, 30 }, aid2 { 15, 53, 16, 22, 7, 8, 12, 11, 13, 22, 16, 23, 51, 9, 11, 31, 10, 13, 32, 10, 15, 33, 16, 34, 35, 36, 14, 37, 38, 21, 17, 18, 39, 40, 41, 19, 42, 43, 20, 44, 45, 20, 46, 47, 48, 49, 24, 50, 25, 26, 27, 52, 25, 54, 55, 28, 56, 57, 29, 58, 59, 30, 60, 61, 30, 62, 63, 64, 65 }, order { single, single, double, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 7, above 4, top 11, bottom 9, below 31, parity counterclockwise, type tetrahedral }, tetrahedral { center 8, above 4, top 10, bottom 13, below 32, parity clockwise, type tetrahedral }, tetrahedral { center 9, above 7, top 10, bottom 15, below 33, parity clockwise, type tetrahedral }, tetrahedral { center 10, above 8, top 9, bottom 16, below 34, parity clockwise, type tetrahedral } }, coords { { type { threed, computed, units-angstroms }, aid { 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17, 18, 19, 20, 21, 22, 23, 24, 25, 26, 27, 28, 29, 30, 31, 32, 33, 34, 35, 36, 37, 38, 39, 40, 41, 42, 43, 44, 45, 46, 47, 48, 49, 50, 51, 52, 53, 54, 55, 56, 57, 58, 59, 60, 61, 62, 63, 64, 65 }, conformers { { x { { -7139, 10, -4 }, { -21968, 10, -4 }, { 12511, 10, -4 }, { 18846, 10, -4 }, { 9323, 10, -4 }, { -23851, 10, -4 }, { 17939, 10, -4 }, { 5844, 10, -4 }, { 4256, 10, -4 }, { -3262, 10, -4 }, { 17677, 10, -4 }, { 30507, 10, -4 }, { 3897, 10, -4 }, { 33224, 10, -4 }, { 5774, 10, -4 }, { -17252, 10, -4 }, { 36578, 10, -4 }, { 45546, 10, -4 }, { 43139, 10, -4 }, { 49017, 10, -4 }, { -2852, 10, -4 }, { 7843, 10, -4 }, { -37536, 10, -4 }, { -4806, 10, -4 }, { 64, 10, -4 }, { -3972, 10, -3 }, { -47341, 10, -4 }, { -3958, 10, -3 }, { -47187, 10, -4 }, { -49494, 10, -4 }, { 26048, 10, -4 }, { 4267, 10, -4 }, { -86, 10, -3 }, { -4003, 10, -4 }, { 14345, 10, -4 }, { 27837, 10, -4 }, { 29741, 10, -4 }, { 3928, 10, -3 }, { 24587, 10, -4 }, { 11297, 10, -4 }, { 11045, 10, -4 }, { 43696, 10, -4 }, { 27745, 10, -4 }, { 43662, 10, -4 }, { 53891, 10, -4 }, { 3567, 10, -3 }, { 50799, 10, -4 }, { 59838, 10, -4 }, { 44513, 10, -4 }, { -7079, 10, -4 }, { -19146, 10, -4 }, { -39361, 10, -4 }, { -5967, 10, -4 }, { -10433, 10, -4 }, { -1373, 10, -4 }, { -32112, 10, -4 }, { -49426, 10, -4 }, { -57486, 10, -4 }, { -45116, 10, -4 }, { -29501, 10, -4 }, { -42063, 10, -4 }, { -54932, 10, -4 }, { -37577, 10, -4 }, { -59717, 10, -4 }, { -48641, 10, -4 } }, y { { 7109, 10, -4 }, { -11279, 10, -4 }, { -46346, 10, -4 }, { 2458, 10, -4 }, { -2323, 10, -3 }, { 4775, 10, -4 }, { -8136, 10, -4 }, { 1482, 10, -4 }, { -4912, 10, -4 }, { 2803, 10, -4 }, { -22098, 10, -4 }, { 2089, 10, -4 }, { -11704, 10, -4 }, { 15713, 10, -4 }, { 3733, 10, -4 }, { -2174, 10, -4 }, { 26407, 10, -4 }, { 15911, 10, -4 }, { 37493, 10, -4 }, { 30718, 10, -4 }, { -12434, 10, -4 }, { -35894, 10, -4 }, { 2067, 10, -4 }, { -25103, 10, -4 }, { -36382, 10, -4 }, { 4699, 10, -4 }, { 10156, 10, -4 }, { 19604, 10, -4 }, { 25052, 10, -4 }, { 27423, 10, -4 }, { -7566, 10, -4 }, { 9999, 10, -4 }, { -14151, 10, -4 }, { 13459, 10, -4 }, { -29664, 10, -4 }, { -24976, 10, -4 }, { -5456, 10, -4 }, { -749, 10, -4 }, { 19002, 10, -4 }, { 12961, 10, -4 }, { -1789, 10, -4 }, { 22603, 10, -4 }, { 30032, 10, -4 }, { 11329, 10, -4 }, { 10538, 10, -4 }, { 4492, 10, -3 }, { 42729, 10, -4 }, { 32216, 10, -4 }, { 34971, 10, -4 }, { -3632, 10, -4 }, { 12629, 10, -4 }, { -8586, 10, -4 }, { 12545, 10, -4 }, { -25276, 10, -4 }, { -45998, 10, -4 }, { -463, 10, -4 }, { 516, 10, -4 }, { 6286, 10, -4 }, { 8871, 10, -4 }, { 23688, 10, -4 }, { 20944, 10, -4 }, { 30221, 10, -4 }, { 29431, 10, -4 }, { 2443, 10, -3 }, { 38122, 10, -4 } }, z { { -40922, 10, -4 }, { -17316, 10, -4 }, { 2635, 10, -4 }, { -7091, 10, -4 }, { 1305, 10, -4 }, { -563, 10, -4 }, { -17214, 10, -4 }, { -26, 10, -3 }, { -23705, 10, -4 }, { -12641, 10, -4 }, { -10738, 10, -4 }, { 1557, 10, -4 }, { 7039, 10, -4 }, { 769, 10, -3 }, { -36234, 10, -4 }, { -10555, 10, -4 }, { -2658, 10, -4 }, { 16683, 10, -4 }, { 5506, 10, -4 }, { 17897, 10, -4 }, { 18626, 10, -4 }, { 7151, 10, -4 }, { 3246, 10, -4 }, { 25123, 10, -4 }, { 1986, 10, -3 }, { 18183, 10, -4 }, { -5313, 10, -4 }, { 21577, 10, -4 }, { -188, 10, -3 }, { 13013, 10, -4 }, { -24563, 10, -4 }, { 646, 10, -3 }, { -26633, 10, -4 }, { -15297, 10, -4 }, { -1795, 10, -3 }, { -7731, 10, -4 }, { 9472, 10, -4 }, { -4416, 10, -4 }, { 13627, 10, -4 }, { -34158, 10, -4 }, { -44084, 10, -4 }, { -10089, 10, -4 }, { -8009, 10, -4 }, { 26442, 10, -4 }, { 12008, 10, -4 }, { 8542, 10, -4 }, { -302, 10, -4 }, { 18609, 10, -4 }, { 26939, 10, -4 }, { 23339, 10, -4 }, { 383, 10, -3 }, { 1353, 10, -4 }, { -48898, 10, -4 }, { 34389, 10, -4 }, { 24642, 10, -4 }, { 24146, 10, -4 }, { 21143, 10, -4 }, { -3711, 10, -4 }, { -15973, 10, -4 }, { 20189, 10, -4 }, { 32168, 10, -4 }, { -766, 10, -3 }, { -484, 10, -3 }, { 15633, 10, -4 }, { 15222, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.05.21" }, value sval "03965D9F00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "2.1.0", software "Szybki TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fval { 630485, 10, -4 } }, { urn { label "Feature", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value fval { 50752, 10, -3 } }, { urn { label "Fingerprint", name "Shape", datatype stringlist, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value slist { "10764073 3 17750500794300367274", "11578080 2 17833595449340449076", "11582403 64 17988651808451191874", "11763715 3 16749323267542529698", "1200032 147 17344654589952810769", "12422481 6 17095514072202104856", "12633257 1 17750221685988370672", "12788726 201 17467078878728577530", "13583140 156 18193568778958524993", "13590594 115 17768264409653799552", "13726171 33 17346606274927002921", "13965767 371 17822003168961976937", "14178342 30 17968104131405232635", "14251757 17 15122939746269873728", "14713325 29 17344348001937900495", "15142526 21 18341327885390885121", "15163728 17 18270974547466490560", "15274700 34 16879083017738305297", "15338160 23 17685213164054341232", "17980427 26 18341601591098506222", "18681886 176 17098942375353791477", "19734167 9 18042141975479856931", "21033648 29 18114472222616319288", "21756936 100 18126837425425476056", "22149856 69 17898608378707757233", "22223350 30 17967828132174702442", "23419403 2 17681815337979596262", "23559900 14 17243035457839635565", "244849 19 18127719160557043262", "2838139 119 17846494855011981752", "298252 57 17274819211676944412", "3027735 51 10230110752056889420", "3493558 16 17469310895870364349", "376196 1 18060420239669116656", "394222 165 17632580431274260366", "474 4 18413106173436882480", "550186 7 17842847886394916791", "6086070 43 17764020269133045501", "6823239 73 16083935810065043547", "7288768 16 18339069518814751688", "9981440 41 18058164110807439426" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 58483, 10, -2 }, { 89, 10, -1 }, { 47, 10, -1 }, { 312, 10, -2 }, { 366, 10, -2 }, { 262, 10, -2 }, { -264, 10, -2 }, { -1367, 10, -2 }, { 477, 10, -2 }, { -308, 10, -2 }, { 314, 10, -2 }, { 29, 10, -2 }, { 3, 10, -1 }, { 8, 10, -1 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value fval { 1249549, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fval { 3217, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.05.21" }, value fval { 1, 10, 0 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.05.21" }, value ivec { 1, 3, 22, 9, 12, 20, 16, 15, 6, 17, 7, 13, 5, 8, 18, 21, 10, 4, 14, 23, 19, 11, 2 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2019.06.18" }, value slist { "24", "1 -0.68", "10 0.06", "11 0.3", "12 0.27", "13 -0.03", "15 0.28", "16 0.57", "2 -0.57", "21 -0.15", "22 0.62", "23 0.3", "24 -0.15", "25 -0.14", "3 -0.57", "4 -0.81", "5 -0.47", "50 0.15", "51 0.37", "53 0.4", "54 0.15", "55 0.15", "6 -0.73", "7 0.27", "8 0.41" } }, { urn { label "Count", name "Effective Rotor", datatype double, version "2.3.0", software "OEChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value fval { 9, 10, 0 } }, { urn { label "Features", name "Pharmacophore", datatype stringlist, parameters "ImplicitMillsDean merged", version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value slist { "10", "1 1 acceptor", "1 1 donor", "1 2 acceptor", "1 3 acceptor", "1 4 cation", "1 6 donor", "5 14 17 18 19 20 rings", "6 23 26 27 28 29 30 rings", "6 5 13 21 22 24 25 rings", "8 4 5 7 8 9 10 11 13 rings" } } }, count { heavy-atom 30, atom-chiral 4, atom-chiral-def 4, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 2 } } }